(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione

C15H22ClNO4 — CID 89203481

IUPAC(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione
SMILESCC[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C15H22ClNO4/c1-2-15(12(18)10-6-4-3-5-7-10)14(20)21-11(8-9-16)13(19)17-15/h4,6,10-12,18H,2-3,5,7-9H2,1H3,(H,17,19)/t10-,11+,12+,15-/m1/s1
InChIKeyRSGOPKVWYJEOJF-OXJKWZBOSA-N
MW315.80 g/mol
LogP1.52
Rot. Bonds5

About (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione

(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione (PubChem CID 89203481) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione
PubChem CID89203481
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione
SMILESCC[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O
InChIInChI=1S/C15H22ClNO4/c1-2-15(12(18)10-6-4-3-5-7-10)14(20)21-11(8-9-16)13(19)17-15/h4,6,10-12,18H,2-3,5,7-9H2,1H3,(H,17,19)/t10-,11+,12+,15-/m1/s1
InChIKeyRSGOPKVWYJEOJF-OXJKWZBOSA-N
XLogP1.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione?
The IUPAC name of (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione (CID 89203481) is (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione.
What is the SMILES notation for (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione?
The canonical SMILES for (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione is CC[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)OC1=O.
What is the InChIKey of (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione?
The InChIKey is RSGOPKVWYJEOJF-OXJKWZBOSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-2-15(12(18)10-6-4-3-5-7-10)14(20)21-11(8-9-16)13(19)17-15/h4,6,10-12,18H,2-3,5,7-9H2,1H3,(H,17,19)/t10-,11+,12+,15-/m1/s1.
What are the key properties of (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione?
(3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione has a molecular weight of 315.80 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(2-chloroethyl)-3-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-ethylmorpholine-2,5-dione is sourced from PubChem (CID 89203481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).